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Diethyl Malonate
CAS: 105-53-3 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-53-3
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
Diethyl Malonate
Propanedioic acid, 1,3-diethyl ester
Malonic acid, diethyl ester
Propanedioic acid, diethyl ester
Carbethoxyacetic ester
Dicarbethoxymethane
Diethyl malonate
Diethyl propanedioate
Ethyl malonate
Methanedicarboxylic acid diethyl ester
Diethyl propane-1,3-dioate
NSC 136903
NSC 8864
Malonate diethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)OCC
InChI:
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
Key Properties
Boiling Point
200 °C
CAS Common Chemistry
Melting Point
-50 °C
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.04460 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_malonate | CAS Common Chemistry |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYXGSMUGOJNHAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | Diethyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.5027 | RDKit |
| Molar Refractivity | 37.883 | RDKit |
